Chlorfenvinphos_CONF460_gas

Title:	Chlorfenvinphos_CONF460_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386090
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14Cl3O4P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Chlorfenvinphos_CONF460_gas
Cl	-1.488469	-0.921415	2.849717
Cl	-4.808152	2.177397	0.031574
Cl	-0.784183	-3.176911	0.237943
P	2.459725	0.356639	-0.674959
O	1.488348	0.026538	0.572727
O	3.299511	1.583504	-0.118826
O	3.492740	-0.847570	-0.584092
O	1.784508	0.568948	-1.965956
C	-0.911286	-0.069429	0.342232
C	0.380513	-0.782422	0.422503
C	2.896995	2.935151	-0.391803
C	4.413743	-1.092479	-1.660174
C	-1.826458	-0.069337	1.392387
C	-1.232815	0.653274	-0.805125
C	1.655331	3.347654	0.367323
C	3.824599	-2.008688	-2.707911
C	-3.027499	0.618335	1.304181
C	-2.424700	1.345985	-0.912367
C	-3.316025	1.321057	0.147806
C	0.537306	-2.099149	0.390120
H	3.749624	3.542330	-0.090631
H	2.754761	3.064560	-1.466658
H	4.739808	-0.150487	-2.109298
H	5.286845	-1.545122	-1.191053
H	-0.535226	0.663858	-1.631607
H	1.488440	4.415884	0.225428
H	0.764080	2.829313	0.014330
H	1.761106	3.162072	1.435177
H	4.578379	-2.225491	-3.465558
H	3.508742	-2.956130	-2.272317
H	2.970138	-1.549852	-3.202138
H	-3.723834	0.605653	2.130265
H	-2.659578	1.894376	-1.813464
H	1.507748	-2.569275	0.468834

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721652
Cl2	C19	1.724318
Cl3	C20	1.712034
P4	O6	1.587363
P4	O8	1.472300
P4	O7	1.589181
P4	O5	1.615320
O5	C10	1.379957
O6	C11	1.436484
O7	C12	1.437421
C9	C10	1.477683
C9	C13	1.392970
C9	C14	1.393596
C10	C20	1.326425
C11	H22	1.091921
C11	H21	1.089196
C11	C15	1.512667
C12	H23	1.093334
C12	H24	1.089618
C12	C16	1.511384
C13	C17	1.386785
C14	H25	1.081580
C14	C18	1.382729
C15	H28	1.089009
C15	H27	1.089775
C15	H26	1.090460
C16	H29	1.090512
C16	H31	1.088529
C16	H30	1.089566
C17	C19	1.383571
C17	H32	1.080490
C18	H33	1.080683
C18	C19	1.385297
C20	H34	1.081190

Total SCF energy

	Value	Units
Total Energy	-2488.78019301	Eh
Nuclear Repulsion	2260.64767503	Eh
Electronic Energy	-4749.42786804	Eh
One Electron Energy	-7924.83735853	Eh
Two Electron Energy	3175.40949049	Eh
Potential Energy	-4971.53144357	Eh
Kinetic Energy	2482.75125056	Eh
Virial Ratio	2.00242833
Dispersion correction	-0.019105387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46928	-30.25455	1.21473
y	10.37002	-9.87490	0.49513
z	-16.18919	15.82766	-0.36153
μ [Debye]			3.45855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2488.78019301	Eh
Final Single Point Energy	-2488.7992984
Nuclear Repulsion	2260.64767503	Eh
Dispersion correction	-0.019105387	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License